NCID-ZINC01610513

MMsINC code: MMs02261350

• Type: Neutral
• Formula: C₃H₅BrO₃
• SMILES: BrCC(O)C(O)=O
• InChI: InChI=1/C3H5BrO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=12.3922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.974 g/mol
• logS: -0.47737
• SlogP: -0.1732
• Reactive groups: 1

Topological Properties

• Globularity: 0.196059
• Sterimol/B1: 2.47739
• Sterimol/B2: 2.51633
• Sterimol/B3: 3.38689
• Sterimol/B4: 4.06877
• Sterimol/L: 9.21418

Surface and Volume Properties

• Accessible surface: 280.148
• Positive charged surface: 122.207
• Negative charged surface: 157.94
• Volume: 107.625
• Hydrophobic surface: 51.2272
• Hydrophilic surface: 228.9208

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1